Computational Analysis of a Series of Chlorinated Chalcone Derivatives
2019
A
systematic conceptual density functional theory (DFT) analysis was performed on
a series of chlorinated chalcones to study the effect of electron distribution
on antimicrobial activity. In our previous work, a series of 16 chlorinated
chalcones were synthesized to determine the antimicrobial effects of varying
the location of the halogen substituent on each aromatic ring of the chalcone. Herein is reported a DFT investigation of
those 16 chalcones and a comparison of quantum chemical properties to their
antimicrobial activity. DFT global chemical
reactivity descriptors (chemical hardness/softness, chemical potential/electronegativity,
and electrophilicity) and local reactivity descriptors (Fukui functions and
dual descriptor) were calculated for all compounds using Spartan’18 software. All calculations were carried out
at the B3LYP/6-31G* level of theory. Reactivity analysis of the Fukui dual
descriptor calculations reveals sites of nucleophilic and electrophilic
attack. These in-silico results provide a foundation for further
synthetic optimization of the chalcone skeleton to serve as novel
antimicrobial agents.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
0
References
2
Citations
NaN
KQI